Crystallography Open Database

Information card for entry 1540457

Preview

Coordinates	1540457.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H56 Cl2 N10
Calculated formula	C31 H56 Cl1.9999 N10
Title of publication	s-Heptazine oligomers: promising structural models for graphitic carbon nitride
Authors of publication	Zambon, A.; Mouesca, J.-M.; Gheorghiu, C.; Bayle, P. A.; Pécaut, J.; Claeys-Bruno, M.; Gambarelli, S.; Dubois, L.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	2
Pages of publication	945
a	5.8762 ± 0.0009 Å
b	23.96 ± 0.002 Å
c	12.4969 ± 0.0012 Å
α	90°
β	91.956 ± 0.01°
γ	90°
Cell volume	1758.5 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.128
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.2
Weighted residual factors for all reflections included in the refinement	0.2294
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
175913 (current)	2016-02-04	cif/ Updating files of 1540457, 1540458 Original log message: Adding full bibliography for 1540457--1540458.cif.	1540457.cif
169851	2015-10-29	cif/ Adding structures of 1540457, 1540458 via cif-deposit CGI script.	1540457.cif